ApconiX Welcomes Dr James McDonagh
ApconiX is delighted to welcome James McDonagh as Principal Applied AI Scientist in the Safety Science Group.
Academic Career
James studied Chemistry as an undergraduate at Bangor University, in North Wales. He then continued with a PhD in Computational Chemistry and Chemical Informatics at the University of St Andrews in Scotland. His PhD thesis focused on predicting solubility of small druglike molecules, combining quantum chemistry and machine learning.
Moving to the University of Manchester for a postdoctoral contract, he developed a novel quantum chemistry algorithm to elucidate the nature of correlated electron interactions. James used the data generated from this novel method to train machine learning models as approximate estimators, allowing accurate estimates to be made in seconds, in contrast to full computation which requires many hours of high-performance computer time.
Deciding to move to industry after his postdoc, James worked on the development and application of computational methods for molecular discovery and property prediction at IBM Research Europe, based in Daresbury, near Warrington. He continued to utilise a combination of physics and machine learning methodologies and achieved six internal IBM awards for his work—including two of IBM Research’s highest internal awards for Outstanding Technical Achievement.
Following this, James embarked on a new adventure, joining the team at Serna Bio—a small biotechnology startup with a mission to map the druggable RNA transcriptome for the purpose of identifying novel small molecule therapeutics. He successfully designed and implemented a generative AI system and chemical informatics pipeline for in silico screening of small molecules. This collaborative work helped to suggest rules of thumb for identifying small molecule RNA binders.
James was later offered a Principal AI Scientist position at Redx Pharmaceuticals, a biotech company based at Alderley Park in Cheshire. James’ core responsibilities were to implement machine learning and AI methodologies to enhance the existing drug discovery expertise at the company. He designed and built a cloud-based analysis platform together with molecular generation and optimization tools to assist in drug discovery projects. These methods contributed to the successful identification of new exploitable insights in discovery projects.
Working at ApconiX
James began his new role at ApconiX in the summer of 2025. His role within the Safety Science Group will be to build novel internal AI capabilities and guide adoption of computational tools to assist in toxicity assessments. James will also introduce research capabilities in AI/ML and molecular modelling, focusing on aspects such chemical toxicology and off-target predictions.
Dr Nicholas Coltman, Deputy Head of Safety Science, commented “Welcoming James into the Safety Science group (SSG) aligns with ApconiX’s mission of championing the importance of data science and modelling in toxicology, to help our clients in developing safer medicines for patients. It’s great to bring James as a very senior member, into the fold, to further develop our capabilities and client offering, and to provide mentorship and training to our other Data science team members. Aside from his experience in computational modelling and Machine Learning, James brings excellent craic and humour to the SSG and with yet another musician and performer in the group, we are poised to spin-out a series of gang shows – watch this space!!”
Interests Outside of Work
James has always liked rock climbing. He commented jokingly “It seems to be getting more popular. I used to say I like rock climbing and people thought it was a bit strange, but now everywhere I go I meet 5 other people doing it as well”. He also likes wind surfing, guitar playing and family days out.
